How does it work?

The execution of the haddock-runner consists of a few steps:

1. Setup the benchmark

   • Copy the target structures to the location where the HADDOCK run will be executed

2. Setup the HADDOCK run

   • For HADDOCK2.4, writing the run.param file and executing the haddock2.4 program once to setup the folder structure
   • For HADDOCK3, writing the run.toml

3. Distribute several HADDOCK runs in a HPC-friendly manner

The final goal of haddock-runner is to automate these steps, additionally giving the user the possibility of setting up various scenarios.

A scenario is a set of parameters that will be used to run HADDOCK. For example, a user may want to run HADDOCK against a set of targets with different sampling values, different restraints, different parameters, etc.